Materials Data on Fe3Pt by Materials Project

Abstract

Fe3Pt crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded to nine Fe and three equivalent Pt atoms to form distorted FeFe9Pt3 cuboctahedra that share corners with twelve equivalent FeFe9Pt3 cuboctahedra, edges with six equivalent PtFe6Pt6 cuboctahedra, edges with eighteen FeFe9Pt3 cuboctahedra, faces with six equivalent PtFe6Pt6 cuboctahedra, and faces with twelve FeFe9Pt3 cuboctahedra. There are three shorter (2.50 Å) and six longer (2.72 Å) Fe–Fe bond lengths. All Fe–Pt bond lengths are 2.69 Å. In the second Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with six equivalent FeFe12 cuboctahedra, corners with six equivalent PtFe6Pt6 cuboctahedra, edges with six equivalent PtFe6Pt6 cuboctahedra, edges with eighteen FeFe9Pt3 cuboctahedra, and faces with eighteen FeFe9Pt3 cuboctahedra. All Fe–Fe bond lengths are 2.72 Å. In the third Fe site, Fe is bonded to nine Fe and three equivalent Pt atoms to form distorted FeFe9Pt3 cuboctahedra that share corners with seventeen FeFe9Pt3 cuboctahedra, edges with six equivalent PtFe6Pt6 cuboctahedra, edges with sixteen FeFe9Pt3 cuboctahedra, faces with six equivalent PtFe6Pt6 cuboctahedra, and faces with fifteen FeFe9Pt3 cuboctahedra. There are three shorter (2.50 Å) and six longer (2.72 Å) Fe–Fe bond lengths. All Fe–Pt bond lengths are 2.69 Å. In the fourth Fe site, Fe is bonded to sixteen Fe atoms to form FeFe16 cuboctahedra that share corners with six equivalent PtFe6Pt6 cuboctahedra, corners with sixteen FeFe9Pt3 cuboctahedra, edges with six equivalent PtFe6Pt6 cuboctahedra, edges with eighteen FeFe9Pt3 cuboctahedra, and faces with thirty-four FeFe9Pt3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.50–5.45 Å. In the fifth Fe site, Fe is bonded to nine Fe and three equivalent Pt atoms to form distorted FeFe9Pt3 cuboctahedra that share corners with seventeen FeFe9Pt3 cuboctahedra, edges with six equivalent PtFe6Pt6 cuboctahedra, edges with sixteen FeFe9Pt3 cuboctahedra, faces with six equivalent PtFe6Pt6 cuboctahedra, and faces with fifteen FeFe9Pt3 cuboctahedra. All Fe–Fe bond lengths are 2.72 Å. All Fe–Pt bond lengths are 2.69 Å. Pt is bonded to six equivalent Fe and six equivalent Pt atoms to form distorted PtFe6Pt6 cuboctahedra that share corners with six equivalent FeFe12 cuboctahedra, corners with six equivalent PtFe6Pt6 cuboctahedra, edges with six equivalent PtFe6Pt6 cuboctahedra, edges with eighteen FeFe9Pt3 cuboctahedra, faces with six equivalent PtFe6Pt6 cuboctahedra, and faces with twelve equivalent FeFe9Pt3 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å.